[Pw_forum] [Non-DoD Source] Re: QE 6.0 intel compile 'open socket' error

Paolo Giannozzi p.giannozzi at gmail.com
Fri Oct 28 07:45:34 CEST 2016


"configure" recognizes mkl, if present and properly installed. The link to
libraries should be in BLAS_LIBS, but you may also need to specify in
IFLAGS the directory where files to be included can be found.

Paolo

On Thu, Oct 27, 2016 at 9:47 PM, Downs, Andrew S CTR USARMY ARL (US) <
andrew.s.downs3.ctr at mail.mil> wrote:

> Paolo,
>
> Thank you.  On which line in the make.inc would I link them?  Is there an
> example for intel/MKL builds?
>
> -Andrew Downs
>
> -----Original Message-----
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
> Behalf Of Paolo Giannozzi
> Sent: Thursday, October 27, 2016 3:42 PM
> To: PWSCF Forum <pw_forum at pwscf.org>
> Subject: [Non-DoD Source] Re: [Pw_forum] QE 6.0 intel compile 'open
> socket' error
>
> All active links contained in this email were disabled. Please verify the
> identity of the sender, and confirm the authenticity of all links contained
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>
>
> ________________________________
>
>
>
> Intel DFTI FFT's are contained in the Intel MKL libraries. You should link
> them if you have them installed
>
>
> Paolo
>
>
> On Thu, Oct 27, 2016 at 8:10 PM, Downs, Andrew S CTR USARMY ARL (US) <
> andrew.s.downs3.ctr at mail.mil < Caution-mailto:andrew.s.downs3.ctr at mail.mil
> > > wrote:
>
>
>         Hello again,
>
>         I did eventually get QE6.0 to build on our Cray XC-40 by setting
> the arch type to crayxt, and some other small changes, however, I can only
> get it to work with GCC.  I'd really like to compile it with Intel (we have
> Intel 16)  but for whatever reason, it seems like no matter what I change,
> I always get hung up on the same 'open socket' spot.
>
>         Build output:
>
>         ftn -openmp -o pw.x \
>                    pwscf.o  libpw.a ../../Modules/libqemod.a
> ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a /p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a
> /p/home/adowns/useraide/qe6/qe-6.0//iotk/src/libiotk.a
>         /p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a(sockets.o): In
> function `open_socket':
>         sockets.c:(.text+0x88): warning: Using 'getaddrinfo' in statically
> linked applications requires at runtime the shared libraries from the glibc
> version used for linking
>         ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalar_mp_cft_1z_':
>         fft_scalar.f90:(.text+0x38f): undefined reference to
> `dfti_compute_backward_zz'
>         fft_scalar.f90:(.text+0x74f): undefined reference to
> `dfti_compute_forward_zz'
>         ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalarcft_1z_mp_init_dfti_':
>         fft_scalar.f90:(.text+0x928): undefined reference to
> `dfti_create_descriptor_1d'
>         fft_scalar.f90:(.text+0x953): undefined reference to
> `dfti_set_value_intval'
>         fft_scalar.f90:(.text+0x97e): undefined reference to
> `dfti_set_value_intval'
>         fft_scalar.f90:(.text+0x9aa): undefined reference to
> `dfti_set_value_intval'
>         fft_scalar.f90:(.text+0x9d5): undefined reference to
> `dfti_set_value_intval'
>         fft_scalar.f90:(.text+0xa1c): undefined reference to
> `dfti_set_value_dblval'
>         fft_scalar.f90:(.text+0xa48): undefined reference to
> `dfti_set_value_dblval'
>         fft_scalar.f90:(.text+0xa6a): undefined reference to
> `dfti_commit_descriptor_external'
>         fft_scalar.f90:(.text+0xc16): undefined reference to
> `dfti_free_descriptor_external'
>         ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalar_mp_cft_2xy_':
>         fft_scalar.f90:(.text+0xf1c): undefined reference to
> `dfti_compute_backward_z'
>         fft_scalar.f90:(.text+0x1220): undefined reference to
> `dfti_compute_forward_z'
>         ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalarcft_2xy_mp_init_dfti_':
>         fft_scalar.f90:(.text+0x1474): undefined reference to
> `dfti_create_descriptor_highd'
>         fft_scalar.f90:(.text+0x14a4): undefined reference to
> `dfti_set_value_intval'
>         fft_scalar.f90:(.text+0x14ea): undefined reference to
> `dfti_set_value_intval'
>         fft_scalar.f90:(.text+0x151b): undefined reference to
> `dfti_set_value_intval'
>         fft_scalar.f90:(.text+0x1573): undefined reference to
> `dfti_set_value_dblval'
>         fft_scalar.f90:(.text+0x15a4): undefined reference to
> `dfti_set_value_dblval'
>         fft_scalar.f90:(.text+0x15cb): undefined reference to
> `dfti_commit_descriptor_external'
>         fft_scalar.f90:(.text+0x19d9): undefined reference to
> `dfti_free_descriptor_external'
>         ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalar_mp_cfft3d_':
>         fft_scalar.f90:(.text+0x1ebb): undefined reference to
> `dfti_compute_backward_z'
>         fft_scalar.f90:(.text+0x2262): undefined reference to
> `dfti_compute_forward_z'
>         ../../FFTXlib/libqefft.a(fft_scalar.o): In function
> `fft_scalarcfft3d_mp_init_dfti_':
>         fft_scalar.f90:(.text+0x2522): undefined reference to
> `dfti_create_descriptor_highd'
>         fft_scalar.f90:(.text+0x2552): undefined reference to
> `dfti_set_value_intval'
>         fft_scalar.f90:(.text+0x25a0): undefined reference to
> `dfti_set_value_intval'
>         fft_scalar.f90:(.text+0x25d1): undefined reference to
> `dfti_set_value_intval'
>         fft_scalar.f90:(.text+0x2637): undefined reference to
> `dfti_set_value_dblval'
>         fft_scalar.f90:(.text+0x2674): undefined reference to
> `dfti_set_value_dblval'
>         fft_scalar.f90:(.text+0x269b): undefined reference to
> `dfti_commit_descriptor_external'
>         fft_scalar.f90:(.text+0x2aad): undefined reference to
> `dfti_free_descriptor_external'
>         make[2]: *** [pw.x] Error 1
>         make[2]: Leaving directory `/p/home/adowns/useraide/qe6/
> qe-6.0/PW/src'
>         make[1]: *** [pw] Error 1
>         make[1]: Leaving directory `/p/home/adowns/useraide/qe6/qe-6.0/PW'
>         make: *** [pw] Error 1
>
>
>         my configure line:
>         ./configure ARCH=crayxt MPIF90=ftn F77=ftn F90=ftn FFLAGS="-O3"
> CC=cc CFLAGS=-O3 --prefix=/usr/cta/unsupported/qe/6.0_intel
> -enable-parallel -enable-openmp
>
>
>         my make.inc file is as follows:
>
>         # make.inc.  Generated from make.inc.in < Caution-
> http://make.inc.in >  by configure.
>
>         # compilation rules
>
>         .SUFFIXES :
>         .SUFFIXES : .o .c .f .f90
>
>         # most fortran compilers can directly preprocess c-like
> directives: use
>         #       $(MPIF90) $(F90FLAGS) -c $<
>         # if explicit preprocessing by the C preprocessor is needed, use:
>         #       $(CPP) $(CPPFLAGS) $< -o $*.F90
>         #       $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
>         # remember the tabulator in the first column !!!
>
>         .f90.o:
>                 $(MPIF90) $(F90FLAGS) -c $<
>
>         # .f.o and .c.o: do not modify
>
>         .f.o:
>                 $(F77) $(FFLAGS) -c $<
>
>         .c.o:
>                 $(CC) $(CFLAGS)  -c $<
>
>         # Top QE directory, useful for locating libraries,  linking QE
> with plugins
>         # The following syntax should always point to TOPDIR:
>         TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))
>         # if it doesn't work, uncomment the following line (edit if
> needed):
>
>         # TOPDIR = /p/home/adowns/useraide/qe6/qe-6.0
>
>         # DFLAGS  = precompilation options (possible arguments to -D and
> -U)
>         #           used by the C compiler and preprocessor
>         # FDFLAGS = as DFLAGS, for the f90 compiler
>         # See include/defs.h.README for a list of options and their meaning
>         # With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
>         # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
>
>         # MANUAL_DFLAGS  = additional precompilation option(s), if desired
>         #                  BEWARE: it does not work for IBM xlf! Manually
> edit FDFLAGS
>         MANUAL_DFLAGS  =
>         DFLAGS         =  -D__OPENMP -D__INTEL -D__DFTI -D__MPI
> -D__SCALAPACK
>         FDFLAGS        = $(DFLAGS) $(MANUAL_DFLAGS)
>
>         # IFLAGS = how to locate directories with *.h or *.f90 file to be
> included
>         #          typically -I../include -I/some/other/directory/
>         #          the latter contains .e.g. files needed by FFT libraries
>
>         IFLAGS         = -I$(TOPDIR)/include -I../include/
> -I/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/include
>
>         # MOD_FLAGS = flag used by f90 compiler to locate modules
>         # Each Makefile defines the list of needed modules in MODFLAGS
>
>         MOD_FLAG      = -I
>
>         # Compilers: fortran-90, fortran-77, C
>         # If a parallel compilation is desired, MPIF90 should be a
> fortran-90
>         # compiler that produces executables for parallel execution using
> MPI
>         # (such as for instance mpif90, mpf90, mpxlf90,...);
>         # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90,
> ifort,...)
>         # If you have a parallel machine but no suitable candidate for
> MPIF90,
>         # try to specify the directory containing "mpif.h" in IFLAGS
>         # and to specify the location of MPI libraries in MPI_LIBS
>
>         MPIF90         = ftn
>         #F90           = ftn
>         CC             = cc
>         F77            = ftn
>
>         # C preprocessor and preprocessing flags - for explicit
> preprocessing,
>         # if needed (see the compilation rules above)
>         # preprocessing flags must include DFLAGS and IFLAGS
>
>         CPP            = cpp
>         CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
>
>         # compiler flags: C, F90, F77
>         # C flags must include DFLAGS and IFLAGS
>         # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with
> appropriate syntax
>
>         CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
>         F90FLAGS       = $(FFLAGS) -nomodule -openmp -fpp $(FDFLAGS)
> $(IFLAGS) $(MODFLAGS)
>         FFLAGS         = -O3
>
>         # compiler flags without optimization for fortran-77
>         # the latter is NEEDED to properly compile dlamch.f, used by lapack
>
>         FFLAGS_NOOPT   = -O0 -assume byterecl -g -traceback
>
>         # compiler flag needed by some compilers when the main program is
> not fortran
>         # Currently used for Yambo
>
>         FFLAGS_NOMAIN   = -nofor_main
>
>         # Linker, linker-specific flags (if any)
>         # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
>
>         LD             = ftn
>         LDFLAGS        =  -openmp
>         LD_LIBS        =
>
>         # External Libraries (if any) : blas, lapack, fft, MPI
>
>         # If you have nothing better, use the local copy :
>         # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
>         # BLAS_LIBS_SWITCH = internal
>
>         BLAS_LIBS      =
>         BLAS_LIBS_SWITCH = external
>
>         # If you have nothing better, use the local copy :
>         # LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
>         # LAPACK_LIBS_SWITCH = internal
>         # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
>         # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
>
>         LAPACK_LIBS    =
>         LAPACK_LIBS_SWITCH = external
>
>         SCALAPACK_LIBS =
>
>         # nothing needed here if the the internal copy of FFTW is compiled
>         # (needs -D__FFTW in DFLAGS)
>
>         FFT_LIBS       =
>
>         # HDF5 -- experimental
>         HDF5_LIB =
>
>         # For parallel execution, the correct path to MPI libraries must
>         # be specified in MPI_LIBS (except for IBM if you use mpxlf)
>
>         MPI_LIBS       =
>
>         # IBM-specific: MASS libraries, if available and if -D__MASS is
> defined in FDFLAGS
>
>         MASS_LIBS      =
>
>         # ar command and flags - for most architectures: AR = ar, ARFLAGS
> = ruv
>
>         AR             = ar
>         ARFLAGS        = ruv
>
>         # ranlib command. If ranlib is not needed (it isn't in most cases)
> use
>         # RANLIB = echo
>
>         RANLIB         = ranlib
>
>         # all internal and external libraries - do not modify
>
>         FLIB_TARGETS   = all
>
>         LIBOBJS        = $(TOPDIR)/clib/clib.a $(TOPDIR)/iotk/src/libiotk.a
>         LIBS           = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS)
> $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) ${HDF5_LIB} $(LD_LIBS)
>
>         # wget or curl - useful to download from network
>         WGET = wget -O
>
>         # Install directory - not currently used
>         PREFIX = /usr/cta/unsupported/qe/6.0_intel
>
>
>         _______________________________________________
>         Pw_forum mailing list
>         Pw_forum at pwscf.org < Caution-mailto:Pw_forum at pwscf.org >
>         Caution-http://pwscf.org/mailman/listinfo/pw_forum < Caution-
> http://pwscf.org/mailman/listinfo/pw_forum >
>
>
>
>
>
> --
>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ.
> Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216,
> fax +39-0432-558222
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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